[(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 11663649
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C31H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZOFJDHXUVIJBB-AZZYWZRLSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -5.345 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.073 |
| Compound Name | [(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.027296905263159 |
| Inchi | InChI=1S/C31H40O7/c1-8-21(5)29(34)37-24-16-20(4)17-25(38-27(33)15-14-23-12-10-9-11-13-23)30(7)26(36-22(6)32)18-31(35,19(2)3)28(24)30/h8-15,17,19,24-26,28,35H,16,18H2,1-7H3/b15-14+,21-8-/t24-,25-,26-,28+,30-,31+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC(=C[C@@H]([C@@]2([C@@H]1[C@@](C[C@@H]2OC(=O)C)(C(C)C)O)C)OC(=O)/C=C/C3=CC=CC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients